Figure 21.

Comparison between the total energies and the persistent homology prediction for 31 configurations of protein 1I2T. The unfolding configurations are generated by using the SMD. The negative accumulation bar length of ${\beta }_1(A_1^{-})$ is used in the persistent homology prediction with both distance based filtration (left chart) and correlation matrix based filtration (right chart). Their correlation coefficients are 0.947 and 0.944, respectively. Clearly, there is a linear correlation between the negative accumulation bar length of ${\beta }_1(A_1^{-})$ and total energy.